[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-[4-(2-methoxyethoxy)phenyl]-5-methyltriazol-4-yl]methanone;hydrochloride

C19H26ClN5O3 — CID 120655467

IUPAC[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-[4-(2-methoxyethoxy)phenyl]-5-methyltriazol-4-yl]methanone;hydrochloride
SMILESCOCCOc1ccc(-n2nc(C)c(C(=O)N3C[C@H]4CNC[C@H]4C3)n2)cc1.Cl
InChIInChI=1S/C19H25N5O3.ClH/c1-13-18(19(25)23-11-14-9-20-10-15(14)12-23)22-24(21-13)16-3-5-17(6-4-16)27-8-7-26-2;/h3-6,14-15,20H,7-12H2,1-2H3;1H/t14-,15+;
InChIKeyZFCCOCLEIWVOLU-KBGJBQQCSA-N
MW407.90 g/mol
LogP1.31
Rot. Bonds6

About [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-[4-(2-methoxyethoxy)phenyl]-5-methyltriazol-4-yl]methanone;hydrochloride

[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-[4-(2-methoxyethoxy)phenyl]-5-methyltriazol-4-yl]methanone;hydrochloride (PubChem CID 120655467) has the molecular formula C19H26ClN5O3 and a molecular weight of 407.90 g/mol. Its IUPAC name is [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-[4-(2-methoxyethoxy)phenyl]-5-methyltriazol-4-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-[4-(2-methoxyethoxy)phenyl]-5-methyltriazol-4-yl]methanone;hydrochloride
PubChem CID120655467
Molecular FormulaC19H26ClN5O3
Molecular Weight407.90 g/mol
Exact Mass407.17
IUPAC Name[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-[4-(2-methoxyethoxy)phenyl]-5-methyltriazol-4-yl]methanone;hydrochloride
SMILESCOCCOc1ccc(-n2nc(C)c(C(=O)N3C[C@H]4CNC[C@H]4C3)n2)cc1.Cl
InChIInChI=1S/C19H25N5O3.ClH/c1-13-18(19(25)23-11-14-9-20-10-15(14)12-23)22-24(21-13)16-3-5-17(6-4-16)27-8-7-26-2;/h3-6,14-15,20H,7-12H2,1-2H3;1H/t14-,15+;
InChIKeyZFCCOCLEIWVOLU-KBGJBQQCSA-N
XLogP1.31
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.90
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-[4-(2-methoxyethoxy)phenyl]-5-methyltriazol-4-yl]methanone;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-[4-(2-methoxyethoxy)phenyl]-5-methyltriazol-4-yl]methanone;hydrochloride?
The IUPAC name of [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-[4-(2-methoxyethoxy)phenyl]-5-methyltriazol-4-yl]methanone;hydrochloride (CID 120655467) is [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-[4-(2-methoxyethoxy)phenyl]-5-methyltriazol-4-yl]methanone;hydrochloride.
What is the SMILES notation for [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-[4-(2-methoxyethoxy)phenyl]-5-methyltriazol-4-yl]methanone;hydrochloride?
The canonical SMILES for [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-[4-(2-methoxyethoxy)phenyl]-5-methyltriazol-4-yl]methanone;hydrochloride is COCCOc1ccc(-n2nc(C)c(C(=O)N3C[C@H]4CNC[C@H]4C3)n2)cc1.Cl.
What is the InChIKey of [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-[4-(2-methoxyethoxy)phenyl]-5-methyltriazol-4-yl]methanone;hydrochloride?
The InChIKey is ZFCCOCLEIWVOLU-KBGJBQQCSA-N. The full InChI is InChI=1S/C19H25N5O3.ClH/c1-13-18(19(25)23-11-14-9-20-10-15(14)12-23)22-24(21-13)16-3-5-17(6-4-16)27-8-7-26-2;/h3-6,14-15,20H,7-12H2,1-2H3;1H/t14-,15+;.
What are the key properties of [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-[4-(2-methoxyethoxy)phenyl]-5-methyltriazol-4-yl]methanone;hydrochloride?
[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-[4-(2-methoxyethoxy)phenyl]-5-methyltriazol-4-yl]methanone;hydrochloride has a molecular weight of 407.90 g/mol, XLogP of 1.31, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-[4-(2-methoxyethoxy)phenyl]-5-methyltriazol-4-yl]methanone;hydrochloride is sourced from PubChem (CID 120655467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).